Basic blue 54

CAT: 0926-FB179781Size: 454 gDry Ice: NoHazardous: No

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CAT#:0926-FB179781Size:454 g

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CAS Number

15000-59-6

Smiles

C[N+]1=C (SC2=C1C=CC (=C2) OC) N=NC3=CC=C (C=C3) N (C) C

Molecular Formula

C18H22N4O5S2

Molecular Weight

438.52 g/mol

Controlled

Chemical Information

2-{[4-(Dimethylamino)phenyl]diazenyl}-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate

CAS Number	15000-59-6
PubChem CID	161106
IUPAC Name	4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methyl sulfate
Molecular Formula	C18H22N4O5S2
Molecular Weight	438.5
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	502

SMILES

C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C17H19N4OS.CH4O4S/c1-20(2)13-7-5-12(6-8-13)18-19-17-21(3)15-10-9-14(22-4)11-16(15)23-17;1-5-6(2,3)4/h5-11H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1

InChIKey

AQSURVRJJSLSOC-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 15000-59-6

CID: 161106

Formula: C18H22N4O5S2

MW: 438.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	438.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	438.10316216
Monoisotopic Mass	438.10316216
Topological Polar Surface Area	144 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	502
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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